GENERAL INFO

Title: 000180180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 1 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1759.89173713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5789 -0.9252 -1.1360 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8495 -198.2819 -194.1876 9.1464 13.3557 -18.5099

JOB |

Energies

Energy Value Units
SCF Done: -1759.89172834 Eh
Zero-point correction 0.418626 Eh
Thermal correction to Energy 0.447826 Eh
Thermal correction to Enthalpy 0.448771 Eh
Thermal correction to Gibbs Free Energy 0.353054 Eh
Sum of electronic and zero-point Energies -1759.473102 Eh
Sum of electronic and thermal Energies -1759.443902 Eh
Sum of electronic and thermal Enthalpies -1759.442958 Eh
Sum of electronic and thermal Free Energies -1759.538674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9228 2.4813 0.5066 3.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5484 -207.1576 -187.1728 1.1546 -6.5504 -21.0644

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